GD149774

Name:

Calcigeroside C2

Formula:

C59H94O29S

Smiles:

COC1C(O)COC(OC2C(O)C(CO)OC(OC3C(C)OC(OC4C(OC5CCC6(C)C7CCC89C(=O)OC(C)(CC(=O)CC(C)C)C8CCC9(C)C7=CCC6C5(C)C)OCC(OS(=O)(=O)O)C4O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C2O)C1O

Aglycone:

CC(C)CC(=O)CC1(C)OC(=O)C23CCC4C(=CCC5C(C)(C)C(O)CCC45C)C2(C)CCC13.O=S(=O)(O)O

Sugarmoiety:

COC1C(O)COC(OC2C(O)C(CO)OC(OC3C(C)OC(OC4C(O)OCC(O)C4O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C2O)C1O

Other Identifiers

• CNP0401959

AD00034

Formula: H2O4S

Smiles:

O=S(=O)(O)O

HBA:	4	RingCount:	0
HBD:	2	FractionCSP3:	0.0
AlogP:	-0.65	Num_rotatable_bonds:	0
MolWt:	98.08	Num_heavy_atoms:	5
TPSA:	74.6	NumAromaticRings:	0

AD09951

Formula: C30H46O4

Smiles:

CC(C)CC(=O)CC1(C)OC(=O)C23CCC4C(=CCC5C(C)(C)C(O)CCC45C)C2(C)CCC13

HBA:	4	RingCount:	5
HBD:	1	FractionCSP3:	0.87
AlogP:	6.25	Num_rotatable_bonds:	4
MolWt:	470.69	Num_heavy_atoms:	34
TPSA:	63.6	NumAromaticRings:	0